public void TestGetRelevantReaction_IReactionSet_IAtom()
{
foreach (var container in ReactionSetManipulator.GetAllAtomContainers(set))
{
IAtom anAtom = container.Atoms[0];
Assert.AreEqual(set[0], ReactionSetManipulator.GetRelevantReaction(set, anAtom));
}
}
public void TestGetRelevantReaction_IReactionSet_IBond()
{
foreach (var container in ReactionSetManipulator.GetAllAtomContainers(set))
{
IBond aBond = container.Bonds[0];
Assert.AreEqual(set[0], ReactionSetManipulator.GetRelevantReaction(set, aBond));
}
}
/// <summary>
/// Retrieves the first IReaction containing a given IAtom from an
/// IChemModel.
/// </summary>
/// <param name="chemModel">The IChemModel object.</param>
/// <param name="atom">The IAtom object to search.</param>
/// <returns>The IAtomContainer object found, null if none is found.</returns>
public static IReaction GetRelevantReaction(IChemModel chemModel, IAtom atom)
{
IReaction reaction = null;
if (chemModel.ReactionSet != null)
{
IReactionSet reactionSet = chemModel.ReactionSet;
reaction = ReactionSetManipulator.GetRelevantReaction(reactionSet, atom);
}
return(reaction);
}